5-O-Methylembelin



Compound IDCDAMM00817
Common name5-O-Methylembelin
IUPAC name2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Molecular formulaC18H28O4

Experimental data

Retention time19.23
Adduct[M+H]+
Actual mz309.208
Theoretical mz309.206
Error4.93
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.6256

Identifiers and class information

Inchi keyKHBJLRRAMCJZLZ-UHFFFAOYSA-N
SmilesO=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCC
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)12
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)308.417
Computed dipole moment(dipole)2.367
Total solvent accessible surface area (SASA)662.351
Hydrophobic component of SASA (FOSA)502.929
Hydrophilic component of SASA (FISA)118.419
Pie component of the SASA (PISA)41.002
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1148.07
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)5.5
Free energy of solvation of dipole (dip^2/V)0.0048803
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0083038
Globularity descriptor (glob)0.800551
Predicted polarizability in cubic angstroms (QPpolrz)32.478
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.235
Predicted octanol/gas partition coefficient (QPlogPoct)14.29
Predicted water/gas partition coefficient (QPlogPw)6.632
Predicted octanol/water partition coefficient (QPlogPo/w)3.403
Predicted aqueous solubility (QPlogS)-4.364
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.663
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.955
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)746.331
Predicted brain/blood partition coefficient (QPlogBB)-1.392
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)360.582
Predicted skin permeability, log Kp (QPlogKp)-2.405
PM3 calculated ionization potential (IP(ev))9.814
PM3 calculated electron affinity (EA(eV))1.943
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.145
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)81.74
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
P10635CYP2D6Cytochrome P450 2D6T57392SwissTargetPrediction
Q07820MCL1Induced myeloid leukemia cell differentiation protein Mcl-1T14912SwissTargetPrediction
Q8TDS4HCAR2Hydroxycarboxylic acid receptor 2T88185SwissTargetPrediction
P12821ACEAngiotensin-converting enzymeT98311SwissTargetPrediction
P11712CYP2C9Cytochrome P450 2C9T19244SwissTargetPrediction
P08684CYP3A4Cytochrome P450 3A4T37848SwissTargetPrediction
P14555PLA2G2APhospholipase A2 group IIAT19160SwissTargetPrediction
P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
P08473MMENeprilysinT05409SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
P08575PTPRCLeukocyte common antigenT43115SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
P22894MMP8Matrix metalloproteinase 8T08856SwissTargetPrediction
P08254MMP3Matrix metalloproteinase 3T86702SwissTargetPrediction
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SwissTargetPrediction and SEA
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
Q07817BCL2L1Apoptosis regulator Bcl-XT56510SwissTargetPrediction
P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
P13945ADRB3Beta-3 adrenergic receptorT51408SwissTargetPrediction
P10827THRAThyroid hormone receptor alphaT79591SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
P27695APEX1DNA-(apurinic or apyrimidinic site) lyaseT13348SEA
P04626ERBB2Receptor protein-tyrosine kinase erbB-2T14597SwissTargetPrediction
P45452MMP13Matrix metalloproteinase 13T34296SwissTargetPrediction
Q9Y233PDE10APhosphodiesterase 10A (by homology)T84133SwissTargetPrediction
Q9Y5Y4PTGDR2G protein-coupled receptor 44T61722SwissTargetPrediction
Q15722LTB4RLeukotriene B4 receptor 1T59626SwissTargetPrediction
Q92831KAT2BHistone acetyltransferase PCAFT16902SwissTargetPrediction
P30556AGTR1Type-1 angiotensin II receptorT74456SwissTargetPrediction
Q15858SCN9ASodium channel protein type IX alpha subunitT12119SwissTargetPrediction
P08842STSSteryl-sulfataseT33489SEA
Q9UNA0ADAMTS5ADAMTS5T98896SwissTargetPrediction
P18089ADRA2BAlpha-2b adrenergic receptorT41580SwissTargetPrediction
P35408PTGER4Prostanoid EP4 receptorT18876SwissTargetPrediction
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SwissTargetPrediction
P42892ECE1Endothelin-converting enzyme 1T50970SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P05556ITGB1Integrin alpha2/beta1T01851SwissTargetPrediction
P34995PTGER1Prostanoid EP1 receptorT15497SwissTargetPrediction
P25101EDNRAEndothelin receptor ET-AT23499SwissTargetPrediction
P39900MMP12Matrix metalloproteinase 12T03500SwissTargetPrediction
P25025CXCR2Interleukin-8 receptor BT56923SwissTargetPrediction
Q13258PTGDRProstanoid DP receptorT68782SwissTargetPrediction
P24557TBXAS1Thromboxane-A synthaseT78356SwissTargetPrediction
O43174CYP26A1Cytochrome P450 26A1T84634SwissTargetPrediction
P50052AGTR2Angiotensin II receptorT09909SwissTargetPrediction
P30989NTSR1Neurotensin receptor 1T02728SwissTargetPrediction
Q00987MDM2p53-binding protein Mdm-2T00176SwissTargetPrediction
Q02127DHODHDihydroorotate dehydrogenaseT61400SwissTargetPrediction
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SwissTargetPrediction
Q8NCG7DAGLBSn1-specific diacylglycerol lipase betaT15509SwissTargetPrediction
Q99683MAP3K5Mitogen-activated protein kinase kinase kinase 5T97589SwissTargetPrediction
P32238CCKARCholecystokinin A receptorT28330SwissTargetPrediction
P24530EDNRBEndothelin receptor ET-BT92828SwissTargetPrediction
O43614HCRTR2Orexin receptor 2T69485SwissTargetPrediction
O43613HCRTR1Orexin receptor 1T73482SwissTargetPrediction
P26010ITGB7Integrin alpha-4/beta-7T07403SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P10415BCL2Apoptosis regulator Bcl-2T31309SwissTargetPrediction
P06730EIF4EEukaryotic translation initation factor (by homology)T31186SwissTargetPrediction
P51512MMP16Matrix metalloproteinase 16T35824SwissTargetPrediction
P10826RARBRetinoic acid receptor betaT61657SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
Q9Y271CYSLTR1Cysteinyl leukotriene receptor 1T71192SwissTargetPrediction
Q9NQS5GPR84G-protein coupled receptor 84T98091SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q99884SLC6A7Sodium-dependent proline transporterT54982SwissTargetPrediction
Q14145KEAP1Kelch-like ECH-associated protein 1T83198SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
T57392DI0214Insomnia[ICD-11: 7A00-7A0Z]P10635CYP2D6
T14912DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q07820MCL1
T14912DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q07820MCL1
T14912DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q07820MCL1
T14912DI0252Melanoma[ICD-11: 2C30]Q07820MCL1
T14912DI0274Multiple myeloma[ICD-11: 2A83]Q07820MCL1
T14912DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q07820MCL1
T88185DI0203Inborn lipid metabolism error[ICD-11: 5C52]Q8TDS4HCAR2
T98311DI0175Heart failure[ICD-11: BD10-BD1Z]P12821ACE
T98311DI0190Hypertension[ICD-11: BA00-BA04]P12821ACE
T19244DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11712CYP2C9
T37848DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P08684CYP3A4
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T43115DI0012Acute myeloid leukaemia[ICD-11: 2A60]P08575PTPRC
T43115DI0414Transplanted organ/tissue[ICD-11: QB63]P08575PTPRC
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T56510DI0286Myeloproliferative neoplasm[ICD-11: 2A20]Q07817BCL2L1
T21945DI0013Acute pain[ICD-11: MG31]P23975SLC6A2
T21945DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P23975SLC6A2
T21945DI0087Chronic pain[ICD-11: MG30]P23975SLC6A2
T21945DI0101Corneal disease[ICD-11: 9A76-9A78]P23975SLC6A2
T21945DI0117Depression[ICD-11: 6A70-6A7Z]P23975SLC6A2
T21945DI0166Glaucoma[ICD-11: 9C61]P23975SLC6A2
T21945DI0264Migraine[ICD-11: 8A80]P23975SLC6A2
T21945DI0301Nicotine use disorder[ICD-11: 6C4A]P23975SLC6A2
T21945DI0308Obesity[ICD-11: 5B80-5B81]P23975SLC6A2
T21945DI0324Pain[ICD-11: MG30-MG3Z]P23975SLC6A2
T21945DI0395Stomach cancer[ICD-11: 2B72]P23975SLC6A2
T51408DI0030Angina pectoris[ICD-11: BA40]P13945ADRB3
T51408DI0037Asthma[ICD-11: CA23]P13945ADRB3
T51408DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P13945ADRB3
T51408DI0129Dystonic disorder[ICD-11: 8A02]P13945ADRB3
T51408DI0154Functional bladder disorder[ICD-11: GC50]P13945ADRB3
T51408DI0190Hypertension[ICD-11: BA00-BA04]P13945ADRB3
T51408DI0331Parkinsonism[ICD-11: 8A00]P13945ADRB3
T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
T13348DI0365Retinopathy[ICD-11: 9B71]P27695APEX1
T13348DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P27695APEX1
T14597DI0062Breast cancer[ICD-11: 2C60-2C6Y]P04626ERBB2
T14597DI0238Lung cancer[ICD-11: 2C25]P04626ERBB2
T14597DI0346Prostate cancer[ICD-11: 2C82]P04626ERBB2
T34296DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P45452MMP13
T84133DI0079Choreiform disorder[ICD-11: 8A01]Q9Y233PDE10A
T84133DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q9Y233PDE10A
T84133DI0218Irritable bowel syndrome[ICD-11: DD91]Q9Y233PDE10A
T84133DI0370Schizophrenia[ICD-11: 6A20]Q9Y233PDE10A
T84133DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9Y233PDE10A
T61722DI0102Coronary atherosclerosis[ICD-11: BA52]Q9Y5Y4PTGDR2
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
T74456DI0137Essential hypertension[ICD-11: BA00]P30556AGTR1
T74456DI0190Hypertension[ICD-11: BA00-BA04]P30556AGTR1
T74456DI0373Secondary hypertension[ICD-11: BA04]P30556AGTR1
T74456DI0425Urinary system clinical symptom[ICD-11: MF8Y]P30556AGTR1
T12119DI0051Bipolar disorder[ICD-11: 6A60]Q15858SCN9A
T12119DI0087Chronic pain[ICD-11: MG30]Q15858SCN9A
T12119DI0140Extremities vasodilatation[ICD-11: EG00]Q15858SCN9A
T12119DI0163General pain disorder[ICD-11: 8E43]Q15858SCN9A
T12119DI0320Osteoarthritis[ICD-11: FA00-FA05]Q15858SCN9A
T12119DI0324Pain[ICD-11: MG30-MG3Z]Q15858SCN9A
T12119DI0358Radiculopathy[ICD-11: 8B93]Q15858SCN9A
T12119DI0415Trigeminal nerve disorder[ICD-11: 8B82]Q15858SCN9A
T33489DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08842STS
T98896DI0320Osteoarthritis[ICD-11: FA00-FA05]Q9UNA0ADAMTS5
T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
T18876DI0037Asthma[ICD-11: CA23]P35408PTGER4
T18876DI0175Heart failure[ICD-11: BD10-BD1Z]P35408PTGER4
T18876DI0264Migraine[ICD-11: 8A80]P35408PTGER4
T18876DI0303Non-small-cell lung cancer[ICD-11: 2C25]P35408PTGER4
T18876DI0324Pain[ICD-11: MG30-MG3Z]P35408PTGER4
T18876DI0360Rectum cancer[ICD-11: 2B92]P35408PTGER4
T18876DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35408PTGER4
T18876DI0414Transplanted organ/tissue[ICD-11: QB63]P35408PTGER4
T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
T01851DI0060Brain cancer[ICD-11: 2A00]P05556ITGB1
T01851DI0238Lung cancer[ICD-11: 2C25]P05556ITGB1
T01851DI0365Retinopathy[ICD-11: 9B71]P05556ITGB1
T15497DI0405Thrombosis[ICD-11: DB61-GB90]P34995PTGER1
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
T56923DI0155Fungal infection[ICD-11: 1F29-1F2F]P25025CXCR2
T56923DI0324Pain[ICD-11: MG30-MG3Z]P25025CXCR2
T68782DI0102Coronary atherosclerosis[ICD-11: BA52]Q13258PTGDR
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
T84634DI0314Oesophagitis[ICD-11: DA24]O43174CYP26A1
T09909DI0190Hypertension[ICD-11: BA00-BA04]P50052AGTR2
T09909DI0373Secondary hypertension[ICD-11: BA04]P50052AGTR2
T02728DI0207Indeterminate colitis[ICD-11: DD72]P30989NTSR1
T00176DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q00987MDM2
T00176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q00987MDM2
T61400DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q02127DHODH
T61400DI0275Multiple sclerosis[ICD-11: 8A40]Q02127DHODH
T97589DI0083Chronic kidney disease[ICD-11: GB61]Q99683MAP3K5
T97589DI0356Pulmonary hypertension[ICD-11: BB01]Q99683MAP3K5
T28330DI0210Influenza[ICD-11: 1E30-1E32]P32238CCKAR
T28330DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P32238CCKAR
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB
T69485DI0214Insomnia[ICD-11: 7A00-7A0Z]O43614HCRTR2
T73482DI0117Depression[ICD-11: 6A70-6A7Z]O43613HCRTR1
T73482DI0214Insomnia[ICD-11: 7A00-7A0Z]O43613HCRTR1
T73482DI0317Opioid use disorder[ICD-11: 6C43]O43613HCRTR1
T07403DI0107Crohn disease[ICD-11: DD70]P26010ITGB7
T31309DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10415BCL2
T31309DI0249Mature B-cell leukaemia[ICD-11: 2A82]P10415BCL2
T31309DI0273Motor neuron disease[ICD-11: 8B60]P10415BCL2
T31309DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P10415BCL2
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
T71192DI0037Asthma[ICD-11: CA23]Q9Y271CYSLTR1
T98091DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q9NQS5GPR84
T98091DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q9NQS5GPR84
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T83198DI0356Pulmonary hypertension[ICD-11: BB01]Q14145KEAP1
T83198DI0425Urinary system clinical symptom[ICD-11: MF8Y]Q14145KEAP1

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